Compiling 6.5. Erorr


Clicked A Few Times
Hi all users

I use this instruction http://www.attaccalite.com/install-nwchem-6-5-on-linux-mint-17-1-64bit/
And i have trouble
...........

/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_input.o): In function `dntmc_input_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:65: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:69: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:77: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:81: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_deallocate_arrays_':
gibbs.F:(.text+0x217): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_restart_post_':
gibbs.F:(.text+0x17e67): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_allocate_arrays_':
gibbs.F:(.text+0x17ff6): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x180e8): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x1812a): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x18172): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x181be): undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o):gibbs.F:(.text+0x181f1): more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_gibbs_':
gibbs.F:(.text+0x1957d): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecgeom_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:201: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:205: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:209: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:217: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:220: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o):/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:223: more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecgeom_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:288: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:306: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecinfo_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:54: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:58: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:63: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:81: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:98: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o):/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:465: more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_setcoords_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:479: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libccca.a(ccca_utils.o): In function `ccca_setup_basis_':
/MD/azat/NWCHEM-6.5/src/ccca/ccca_utils.F:71: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/ccca/ccca_utils.F:97: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libnwcutil.a(geom_fragment.o): In function `geom_fragment_':
/MD/azat/NWCHEM-6.5/src/geom/geom_fragment.F:91: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/geom/geom_fragment.F:145: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libnwcutil.a(corr_mk_ref.o): In function `corr_mk_ref_':
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:240: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:244: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:445: undefined reference to `ma_alloc_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:449: undefined reference to `ma_alloc_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:520: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:522: undefined reference to `ma_pop_stack_'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

Forum Vet
Please follow the instructions at
http://nwchemgit.github.io/index.php/Compiling_NWChem#How-to:_Linux_platforms

Clicked A Few Times
Edoapra, thankyou for you answer. I used your instructions, compiling making, but after long time i have next error
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/NWCHEM-6.5/src/include -I/MD/azat/NWCHEM-6.5/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/NWCHEM-6.5'" -DNWCHEM_BRANCH="'6.5'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/NWCHEM-6.5/src/include -I/MD/azat/NWCHEM-6.5/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/NWCHEM-6.5'" -DNWCHEM_BRANCH="'6.5'" -c -o stubs.o stubs.F
gfortran -L/MD/azat/NWCHEM-6.5/lib/LINUX64 -L/MD/azat/NWCHEM-6.5/src/tools/install/lib -o /MD/azat/NWCHEM-6.5/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -lblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_f90 -lmpi_f77 -lmpi -lpthread
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lmpi_f90
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lmpi_f77
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Im not understand, why he is search in other directory?
declare -x PATH="/usr/lib64/mpi/gcc/openmpi/bin
declare -x MPI_INCLUDE="/usr/lib64/mpi/gcc/openmpi/include"
declare -x MPI_LIB="/usr/lib64/mpi/gcc/openmpi/lib64"
declare -x MPI_LOC="/usr/lib64/mpi/gcc/openmpi"
declare -x LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
Maybe version 1.7 is not supported?
mpif90: Open MPI 1.7.2 (Language: Fortran)
which mpif90 /usr/lib64/mpi/gcc/openmpi/bin/mpif90
more information
gcc -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/hwloc/hwloc152/hwloc/include -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/event/libevent2019/libevent -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/event/libevent2019/libevent/include -I/usr/lib64/mpi/gcc/openmpi/include -I/usr/lib64/mpi/gcc/openmpi/include/openmpi -pthread -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi
gfortran -I/usr/lib64/mpi/gcc/openmpi/include -pthread -I/usr/lib64/mpi/gcc/openmpi/lib64 -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi

Forum Vet
Could you please try the 6.6 beta version since the MPI part of the installation has been simplified?
http://nwchemgit.github.io/index.php/Compiling_NWChem#How-to:_Linux_platforms

Download instructions at
http://nwchemgit.github.io/index.php/Download#Download_the_beta_version_of_the_NWChem_6.6_Re...

Clicked A Few Times
Install 6.6
Im sorry, I have some problem with openblas
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -L/MD/azat/Openblas/lib -lopenblas64 -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lnwcutil
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lopenblas64
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
My install steps:
type "make" to detect the CPU automatically.
make DEBUG=1
make install PREFIX=your_installation_directory
Link with libopenblas.a or -lopenblas for shared library.
Or for -lopenblas64 I need download another program? (zypper cant find)
Thank you

Forum Vet
Kazat
What linux distribution are you using (e.g. Ubuntu, Debian, Centos, RedHat, Suse, etc..)?
Have you installed OpenBlas?
What is the output of the command
ls -l /MD/azat/Openblas/lib

Could you try to install -- as a first baseline -- NWChem with the internal BLAS library by defining USE_INTERNALBLAS=y
?

Clicked A Few Times
Im use OpenSuse
///////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
'Yes, Im install OpenBlas, I think ( Sorry, Im new user in Linux)
last outputs installing openblas'
cblas_zher2 PASSED THE COMPUTATIONAL TESTS ( 577 CALLS)
cblas_zher2 PASSED THE COMPUTATIONAL TESTS ( 577 CALLS)
cblas_zhpr2 PASSED THE TESTS OF ERROR-EXITS
cblas_zhpr2 PASSED THE COMPUTATIONAL TESTS ( 577 CALLS)
cblas_zhpr2 PASSED THE COMPUTATIONAL TESTS ( 577 CALLS)

END OF TESTS
make[1]: Leaving directory `/MD/azat/xianyi-OpenBLAS-d0c51c4/ctest'
make[1]: Entering directory `/MD/azat/xianyi-OpenBLAS-d0c51c4/exports'
gcc -O2 -Wall -m64 -DF_INTERFACE_GFORT -fPIC -DSMP_SERVER -DNO_WARMUP -DMAX_CPU_NUMBER=4 -DASMNAME= -DASMFNAME=_ -DNAME=_ -DCNAME= -DCHAR_NAME=\"_\" -DCHAR_CNAME=\"\" -DNO_AFFINITY -I.. -shared -o ../libopenblas_core2p-r0.2.14.so \
-Wl,--whole-archive ../libopenblas_core2p-r0.2.14.a -Wl,--no-whole-archive \
-Wl,-soname,libopenblas.so.0 -lm -lpthread -lgfortran -lm -lpthread -lgfortran
gcc -O2 -Wall -m64 -DF_INTERFACE_GFORT -fPIC -DSMP_SERVER -DNO_WARMUP -DMAX_CPU_NUMBER=4 -DASMNAME= -DASMFNAME=_ -DNAME=_ -DCNAME= -DCHAR_NAME=\"_\" -DCHAR_CNAME=\"\" -DNO_AFFINITY -I.. -w -o linktest linktest.c ../libopenblas_core2p-r0.2.14.so -L/usr/lib64/gcc/x86_64-suse-linux/4.8 -L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/lib -L/usr/lib64/gcc/x86_64-suse-linux/4.8/../../.. -lgfortran -lm -lquadmath -lm -lc && echo OK.
OK.
rm -f linktest
make[1]: Leaving directory `/MD/azat/xianyi-OpenBLAS-d0c51c4/exports'

OpenBLAS build complete. (BLAS CBLAS LAPACK LAPACKE)

OS ... Linux
Architecture ... x86_64
BINARY ... 64bit
C compiler ... GCC (command line : gcc)
Fortran compiler ... GFORTRAN (command line : gfortran)
Library Name ... libopenblas_core2p-r0.2.14.a (Multi threaded; Max num-threads is 4)

To install the library, you can run "make PREFIX=/path/to/your/installation install".

 linux432:/MD/azat/xianyi-OpenBLAS-d0c51c4 # make install PREFIX=/MD/azat/Openblas
make -j 4 -f Makefile.install install
make[1]: Entering directory `/MD/azat/xianyi-OpenBLAS-d0c51c4'
Generating openblas_config.h in /MD/azat/Openblas/include
Generating f77blas.h in /MD/azat/Openblas/include
Generating cblas.h in /MD/azat/Openblas/include
Copying LAPACKE header files to /MD/azat/Openblas/include
Copying the static library to /MD/azat/Openblas/lib
Copying the shared library to /MD/azat/Openblas/lib
Generating OpenBLASConfig.cmake in /MD/azat/Openblas/lib/cmake/openblas
Install OK!
make[1]: Leaving directory `/MD/azat/xianyi-OpenBLAS-d0c51c4'
/////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
linux432:/MD/azat/xianyi-OpenBLAS-d0c51c4 # ls -l /MD/azat/Openblas/lib
total 36808
drwxr-xr-x 3 root root 4096 Oct 5 16:27 cmake
lrwxrwxrwx 1 root root 28 Oct 5 18:25 libopenblas.a -> libopenblas_core2p-r0.2.14.a
-rw-r--r-- 1 root root 25233830 Oct 5 18:25 libopenblas_core2p-r0.2.14.a
-rwxr-xr-x 1 root root 12449355 Oct 5 18:25 libopenblas_core2p-r0.2.14.so
lrwxrwxrwx 1 root root 29 Oct 5 18:25 libopenblas.so -> libopenblas_core2p-r0.2.14.so
lrwxrwxrwx 1 root root 29 Oct 5 18:25 libopenblas.so.0 -> libopenblas_core2p-r0.2.14.so
////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
Installing with internal BLAS library

/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:804: undefined reference to `PyErr_SetString'
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:809: undefined reference to `PyErr_SetString'
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:814: undefined reference to `PyErr_SetString'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o):/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:818: more undefined references to `PyErr_SetString' follow
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `initnwchem':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1725: undefined reference to `Py_InitModule4_64'
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1726: undefined reference to `PyModule_GetDict'
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1727: undefined reference to `PyErr_NewException'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `nwwrap_integers':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:68: undefined reference to `PyInt_FromLong'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `nwwrap_doubles':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:92: undefined reference to `PyFloat_FromDouble'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `do_pgroup_ngroups':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1646: undefined reference to `Py_BuildValue'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `do_pgroup_groupid':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1657: undefined reference to `Py_BuildValue'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `do_ga_groupid':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1668: undefined reference to `Py_BuildValue'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `do_pgroup_nnodes':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1621: undefined reference to `Py_BuildValue'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `do_pgroup_nodeid':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1635: undefined reference to `Py_BuildValue'
/MD/azat/NWTRY/nwchem-6.6/lib/LINUX64/libnwpython.a(nwchem_wrap.o): In function `initnwchem':
/MD/azat/NWTRY/nwchem-6.6/src/python/nwchem_wrap.c:1728: undefined reference to `PyDict_SetItemString'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
//////////////////////////////////////////////////////////////////////////////////////////////////////////////

Clicked A Few Times
I tried install with UBUNTU instruction, but same problem with openblas

ar r /MD/azat/nwchem-6.6/lib/LINUX64/libccca.a task_ccca.o ccca_utils.o
echo /MD/azat/nwchem-6.6/lib/LINUX64/libccca.a
/MD/azat/nwchem-6.6/lib/LINUX64/libccca.a
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/ccca'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/ccca'
Making libraries in 64to32blas
make[1]: Entering directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[2]: `/MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.a' is up to date.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make: /usr/local/bin/destination/ccp4mg/pythondist//bin/python-config: Command not found
make: /usr/local/bin/destination/ccp4mg/pythondist//bin/python-config: Command not found
make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 /MD/azat/OpenBlas/lib -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lnwcutil
gfortran: error: /MD/azat/OpenBlas/lib: No such file or directory
make: *** [all] Error 1

Forum Vet
1)
What is the value toy set for BLASOPT?
I believe you missed the -L

This is the value I would use

BLASOPT="-L/MD/azat/OpenBlas/lib -lopenblas"

2) You are missing python-config
Please install the RPM python-devel.
sudo yum install python-devel

Since you are using OpenSuse, please follow the CentOs instructions, not Ubuntu

Clicked A Few Times
Then which install I must use? Installing with internal BLAS library, Fedora or Ubuntu?

Clicked A Few Times
I use Fedora and again
make: /usr/local/bin/destination/ccp4mg/pythondist//bin/python-config: Command not found
make: /usr/local/bin/destination/ccp4mg/pythondist//bin/python-config: Command not found
make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -L/MD/azat/OpenBlas/lib -lopenblas -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lnwcutil
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lopenblas
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
:(

Forum Vet
I am sorry but I am not able follow you since you seem to be constantly changing target

Clicked A Few Times
Im sorry, I mean that in the last compilation use instructions for Fedora with your advice (BLASOPT="-L and install python-devel), because on site absent instruction for opensuse.

Forum Vet
Quote:KAZat Oct 6th 9:59 am
Im sorry, I mean that in the last compilation use instructions for Fedora with your advice (BLASOPT="-L and install python-devel), because on site absent instruction for opensuse.


They have just been added

http://nwchemgit.github.io/index.php/Compiling_NWChem#NWChem_6.6_on_OpenSuse_13

Clicked A Few Times
ixamax.F:14: note: === vect_analyze_data_refs ===
ixamax.F:14: note: get vectype with 2 units of type integer(kind=8)
ixamax.F:14: note: vectype: vector(2) integer(kind=8)
ixamax.F:14: note: get vectype with 4 units of type integer(kind=4)
ixamax.F:14: note: vectype: vector(4) integer(kind=4)
ixamax.F:14: note: get vectype with 2 units of type integer(kind=8)
ixamax.F:14: note: vectype: vector(2) integer(kind=8)
ixamax.F:14: note: get vectype with 4 units of type integer(kind=4)
ixamax.F:14: note: vectype: vector(4) integer(kind=4)
ixamax.F:14: note: === vect_pattern_recog === ixamax.F:14: note: === vect_analyze_dependences === ixamax.F:14: note: === vect_analyze_data_refs_alignment === ixamax.F:14: note: vect_compute_data_ref_alignment:
ixamax.F:14: note: can't force alignment of ref: *incx_2(D)
ixamax.F:14: note: vect_compute_data_ref_alignment:
ixamax.F:14: note: force alignment of incx4
ixamax.F:14: note: misalign = 0 bytes of ref incx4
ixamax.F:14: note: vect_compute_data_ref_alignment:
ixamax.F:14: note: can't force alignment of ref: *n_6(D)
ixamax.F:14: note: vect_compute_data_ref_alignment:
ixamax.F:14: note: force alignment of n4
ixamax.F:14: note: misalign = 0 bytes of ref n4
ixamax.F:14: note: === vect_analyze_data_ref_accesses === ixamax.F:14: note: not consecutive access _3 = *incx_2(D);

ixamax.F:14: note: not consecutive access incx4 = incx4.0_4;

ixamax.F:14: note: not consecutive access _7 = *n_6(D);

ixamax.F:14: note: not consecutive access n4 = n4.1_8;

ixamax.F:14: note: === vect_analyze_slp === ixamax.F:14: note: Failed to SLP the basic block.
ixamax.F:14: note: not vectorized: failed to find SLP opportunities in basic block.
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[2]: Entering directory `/MD/azat/nwchem-6.6/src/64to32blas'
Got lock on /MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.lock
ar r /MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ifily.o xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o ixamax.o
ar: creating /MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.a
echo /MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.a
/MD/azat/nwchem-6.6/lib/LINUX64/lib64to32.a
make[2]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src/64to32blas'
make nwchem.o stubs.o
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 -L/MD/azat/Openblas/lib -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lnwcutil -lpthread -ldl -lutil -lm -lpython2.7 -lpthread -ldl -lutil -lm -lpython2.7 -Xlinker -export-dynamic
/bin/rm -f nwchem.o stubs.o

I think compile is done. The problem with SLP is normal?

Forum Vet
Quote:KAZat Oct 8th 8:19 am


I think compile is done. The problem with SLP is normal?


Why should not it be?


Forum >> NWChem's corner >> Compiling NWChem